Re: [AMBER] Amber20 CUDA.serial tests comparison failed with gb calculation: differences at e-01 level

From: David A Case <>
Date: Fri, 7 May 2021 08:30:56 -0400

On Fri, May 07, 2021, 石谷沁 wrote:

>By the way, I tried “make test.cuda.serial.SPFP”, but program told me there
>is no rule to follow:
>make: *** No rule to make target 'test.cuda.serial.SPFP'. Stop.

If you set -DCUDA=TRUE, cmake will build both the SPFP and DPFP versions.

By default, typing "make test.cuda.serial" tests the DPFP version. If you
need more fine grained testing, go to the "test" folder, and examine the script, where you can specify which precision
model you want.

Have you been able to try intalling and testing on a different machine?

We have successful GPU results on CentOS7 with CUDA SDK 10.1, but I don't
know what GPU hardware was involved. (cc-ing to Gerald).
I have tested a quadro RTX5000 with CUDA STK 10.1 on an Ubuntu machine.

Until we can reproduce the problem, we are unlikely to make much progress.
If anyone on the list is using CentOS7 with GPU, please report your CUDA SDK
version, GPU hardware, and success/failure on the cuda test suite. Maybe
that will help narrow down what combination of OS, CUDA SDK, and GPU
hardware is involved here.


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Received on Fri May 07 2021 - 06:00:04 PDT
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